3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine

C9H15Cl2N5 — CID 81038165

IUPAC3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)Nc1nc(Cl)nnc1Cl
InChIInChI=1S/C9H15Cl2N5/c1-6(4-5-16(2)3)12-8-7(10)14-15-9(11)13-8/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeySBQARIGFIILMGM-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.93
Rot. Bonds5

About 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine

3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 81038165) has the molecular formula C9H15Cl2N5 and a molecular weight of 264.16 g/mol. Its IUPAC name is 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID81038165
Molecular FormulaC9H15Cl2N5
Molecular Weight264.16 g/mol
Exact Mass263.07
IUPAC Name3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)Nc1nc(Cl)nnc1Cl
InChIInChI=1S/C9H15Cl2N5/c1-6(4-5-16(2)3)12-8-7(10)14-15-9(11)13-8/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeySBQARIGFIILMGM-UHFFFAOYSA-N
XLogP1.93
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine (CID 81038165) is 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine is CC(CCN(C)C)Nc1nc(Cl)nnc1Cl.
What is the InChIKey of 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is SBQARIGFIILMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2N5/c1-6(4-5-16(2)3)12-8-7(10)14-15-9(11)13-8/h6H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 264.16 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 81038165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).